Altox

Database / API & reference standards

API & reference standards

Cetrimide

Cetrimide is listed in the API and reference-standard collection under CAS 1119-97-7. Its represented structure has formula C17H38BrN and a calculated molecular weight of 336.40 g/mol.

2D chemical structure

N + B r -

Chemical identity

Catalog name
Cetrimide
Common name
Cetrimide
Chemical name
trimethyl(tetradecyl)azanium;bromide
CAS
1119-97-7
SMILES
CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI
InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
InChIKey
CXRFDZFCGOPDTD-UHFFFAOYSA-M
Associated API
Cetrimide

Record ID: A60ca8c71e8a9

Computed properties

C17H38BrN Molecular formula
336.402 g/molMolecular weight
335.2188 DaMonoisotopic exact mass
0 ŲTopological polar surface area
2.3977 Calculated LogP (Wildman–Crippen)
83.9774 cm³/molMolar refractivity (Wildman–Crippen)
0 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H N 0 8 16 24 32 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight336.40254.74
Calculated LogP (Wildman–Crippen)2.397750.18
Topological polar surface area00.50
Hydrogen-bond acceptors00.47
Hydrogen-bond donors011.28
Rotatable bonds (strict)1394.96

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H38BrNdimensionless
Molecular weight336.402g/mol
Monoisotopic exact mass335.2188Da
Topological polar surface area0Ų
Calculated LogP (Wildman–Crippen)2.3977dimensionless
Molar refractivity (Wildman–Crippen)83.9774cm³/mol
Hydrogen-bond acceptors0count
Hydrogen-bond donors0count
Rotatable bonds (strict)13count
Heavy atoms19count
Heteroatoms2count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area133.0608Ų
Valence electrons118count
Radical electrons0count
Bertz complexity163.1352index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Cetrimide

PDE, HBEL and impurity assessment for Cetrimide

For a substance-specific assessment, request a PDE report for Cetrimide or explore HBEL derivation for Cetrimide. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Cetrimide and qualification of impurities related to Cetrimide.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Cetrimide

Explore Altox services and software through the Altox Pharma-Hub.